1-(furan-2-carbonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 732194
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: N1(C(=O)c2occc2)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccco1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H20N4O3/c1-14-21-10-12-23(14)16-8-6-15(7-9-16)22-19(25)17-4-2-11-24(17)20(26)18-5-3-13-27-18/h3,5-10,12-13,17H,2,4,11H2,1H3,(H,22,25)
• InChIKey: AIZVSLLVMGJHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(furan-2-carbonyl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2-furoyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Log P: 1.747753
• Molar Refractivity: 111.358 cm^3
• Polarizability: 38.162857 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.384457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7955684
• LogD (pH = 7.4): 1.613538

供应商提供(Chembridge)

• Log P: 1.92
• LOG S: -5.17
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1